2-(furan-2-yl)-7-methyl-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 532038
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(nc2c1CCN(CC2)C)c1occc1)NC1CCSC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NC1CSCC1)c1ccco1
• InChI: InChI=1S/C17H22N4OS/c1-21-7-4-13-14(5-8-21)19-17(15-3-2-9-22-15)20-16(13)18-12-6-10-23-11-12/h2-3,9,12H,4-8,10-11H2,1H3,(H,18,19,20)
• InChIKey: VQLNUCQTXKZBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-7-methyl-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-7-methyl-N-(thiolan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-7-methyl-N-(tetrahydro-3-thienyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.329157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36499342
• LogD (pH = 7.4): 1.4149381
• Log P: 2.5416641
• 摩尔折射率: 106.8028 cm^3
• 极化性: 36.375042 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.76
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 3